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ChemSpider 2D Image | 1-[(2,4-Dichlorobenzyl)oxy]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine | C20H15Cl2N3O2

1-[(2,4-Dichlorobenzyl)oxy]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine

  • Molecular FormulaC20H15Cl2N3O2
  • Average mass400.258 Da
  • Monoisotopic mass399.054138 Da
  • ChemSpider ID1226987

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-[(2,4-Dichlorbenzyl)oxy]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin [German] [ACD/IUPAC Name]
1-[(2,4-Dichlorobenzyl)oxy]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine [ACD/IUPAC Name]
1-[(2,4-Dichlorobenzyl)oxy]-2-(4-méthoxyphényl)-1H-imidazo[4,5-b]pyridine [French] [ACD/IUPAC Name]
1H-Imidazo[4,5-b]pyridine, 1-[(2,4-dichlorophenyl)methoxy]-2-(4-methoxyphenyl)- [ACD/Index Name]
1-[(2,4-dichlorophenyl)methoxy]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridine
1-[(2,4-dichlorophenyl)methoxy]-2-(4-methoxyphenyl)imidazo[4,5-b]pyridine
339027-99-5 [RN]
4-{1-[(2,4-dichlorobenzyl)oxy]-1H-imidazo[4,5-b]pyridin-2-yl}phenyl methyl ether
MFCD00141283 [MDL number]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bionet1_000599 [DBID]
ZINC01400226 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 572.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.8±3.0 kJ/mol
    Flash Point: 299.9±32.9 °C
    Index of Refraction: 1.651
    Molar Refractivity: 106.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.12
    ACD/LogD (pH 5.5): 5.57
    ACD/BCF (pH 5.5): 9966.83
    ACD/KOC (pH 5.5): 24887.53
    ACD/LogD (pH 7.4): 5.60
    ACD/BCF (pH 7.4): 10606.18
    ACD/KOC (pH 7.4): 26484.00
    Polar Surface Area: 49 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 48.7±7.0 dyne/cm
    Molar Volume: 291.3±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-012  (Modified Grain method)
    Subcooled liquid VP: 5.38E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1267
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.51745 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.519E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3241
   Biowin2 (Non-Linear Model)     :   0.0115
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8433  (months      )
   Biowin4 (Primary Survey Model) :   3.0167  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2442
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8317
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.17E-008 Pa (5.38E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.8 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.6057 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.499 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.02E+006
      Log Koc:  6.009 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.251 (BCF = 1781)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.231E+008  hours   (5.127E+006 days)
    Half-Life from Model Lake : 1.342E+009  hours   (5.593E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0326          3            1000       
   Water     6.96            1.44e+003    1000       
   Soil      64.9            2.88e+003    1000       
   Sediment  28.1            1.3e+004     0          
     Persistence Time: 2.79e+003 hr

    Click to predict properties on the Chemicalize site


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